# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences # This journal is (c) The Royal Society of Chemistry and Owner Societies 2011 data_global _journal_name_full Photochem.Photobiol.Sci. _journal_coden_cambridge 0171 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Kazuhiko Mizuno' _publ_author_name 'Kazuhiko Mizuno' _publ_contact_author_email mizuno@chem.osakafu-u.ac.jp data_chiyo02 _database_code_depnum_ccdc_archive 'CCDC 818205' #TrackingRef 'PPSmizuno-CIF.cif' _audit_creation_date 2002-01-28 _audit_creation_method 'by CrystalStructure v2.00' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C16 H13 N O2 ' _chemical_formula_moiety 'C16 H13 N O2 ' _chemical_formula_weight 251.28 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z x+1/2,-y+1/2,z #------------------------------------------------------------------------------ _cell_length_a 11.80(3) _cell_length_b 6.73(1) _cell_length_c 16.57(5) _cell_angle_alpha 90 _cell_angle_beta 105.29(7) _cell_angle_gamma 90 _cell_volume 1269.6(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 96 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 19.9 _cell_measurement_temperature 296.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.315 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.087 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 2971 _diffrn_reflns_av_R_equivalents 0.058 _diffrn_reflns_theta_max 27.47 _diffrn_measured_fraction_theta_max 0.9373 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.9373 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2970 _reflns_number_gt 1325 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0810 _refine_ls_wR_factor_ref 0.0770 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 1325 _refine_ls_number_parameters 129 _refine_ls_goodness_of_fit_ref 0.991 _refine_ls_weighting_scheme unit _refine_ls_weighting_details 'w = 1.0' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.50 _refine_diff_density_min -0.43 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.9670(4) -0.1565(7) 0.7014(2) 0.044(1) Uiso 1.00 1 d . . . O2 O 0.8575(4) -0.4047(8) 0.9068(3) 0.054(1) Uiso 1.00 1 d . . . N3 N 0.7257(5) 0.1018(9) 0.9409(3) 0.050(1) Uiso 1.00 1 d . . . C4 C 0.8317(5) 0.2174(9) 0.6638(3) 0.034(1) Uiso 1.00 1 d . . . C5 C 0.9428(5) 0.1813(9) 0.8237(3) 0.034(1) Uiso 1.00 1 d . . . C6 C 0.7771(5) -0.0669(9) 0.7428(3) 0.032(1) Uiso 1.00 1 d . . . C7 C 0.8045(5) 0.361(1) 0.5997(3) 0.043(1) Uiso 1.00 1 d . . . C8 C 0.9424(5) -0.1412(9) 0.8444(3) 0.035(1) Uiso 1.00 1 d . . . C9 C 0.9502(5) 0.212(1) 0.7307(3) 0.036(1) Uiso 1.00 1 d . . . C10 C 0.8454(4) 0.0276(9) 0.8303(3) 0.030(1) Uiso 1.00 1 d . . . C11 C 1.0282(5) 0.019(1) 0.7391(3) 0.043(1) Uiso 1.00 1 d . . . C12 C 1.0385(5) 0.011(1) 0.8369(3) 0.038(1) Uiso 1.00 1 d . . . C13 C 0.7774(5) 0.0696(9) 0.8913(3) 0.036(1) Uiso 1.00 1 d . . . C14 C 0.7463(5) 0.0762(9) 0.6701(3) 0.034(1) Uiso 1.00 1 d . . . C15 C 0.6918(6) 0.361(1) 0.5413(4) 0.049(2) Uiso 1.00 1 d . . . C16 C 0.8862(5) -0.213(1) 0.7506(3) 0.042(1) Uiso 1.00 1 d . . . C17 C 0.9624(6) -0.286(1) 0.9167(4) 0.046(2) Uiso 1.00 1 d . . . C18 C 0.6345(5) 0.076(1) 0.6109(3) 0.042(1) Uiso 1.00 1 d . . . C19 C 0.6076(6) 0.220(1) 0.5470(4) 0.048(2) Uiso 1.00 1 d . . . H1 H 0.572(5) -0.04(1) 0.615(3) 0.06(2) Uiso 1.00 1 c . . . H2 H 0.527(6) 0.23(1) 0.511(4) 0.08(2) Uiso 1.00 1 c . . . H3 H 0.667(6) 0.48(1) 0.492(4) 0.10(3) Uiso 1.00 1 c . . . H4 H 0.867(4) 0.479(9) 0.599(3) 0.04(2) Uiso 1.00 1 c . . . H5 H 1.002(4) 0.344(9) 0.726(3) 0.04(2) Uiso 1.00 1 c . . . H6 H 0.953(5) 0.30(1) 0.862(3) 0.05(2) Uiso 1.00 1 c . . . H7 H 0.703(5) -0.139(9) 0.752(3) 0.05(2) Uiso 1.00 1 c . . . H8 H 1.113(5) 0.02(1) 0.723(3) 0.05(2) Uiso 1.00 1 c . . . H9 H 1.122(6) 0.03(1) 0.883(4) 0.08(2) Uiso 1.00 1 c . . . H10 H 0.839(7) -0.37(1) 0.735(4) 0.10(3) Uiso 1.00 1 c . . . H11 H 0.988(5) -0.200(9) 0.974(3) 0.04(2) Uiso 1.00 1 c . . . H12 H 1.041(6) -0.38(1) 0.917(3) 0.07(2) Uiso 1.00 1 c . . . H13 H 0.843(9) -0.38(2) 0.955(6) 0.17(4) Uiso 1.00 1 c . . . #================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 . C11 . 1.437(8) yes O1 . C16 . 1.459(7) yes O2 . C17 . 1.444(8) yes O2 . H13 . 0.9(1) no N3 . C13 . 1.165(7) yes C4 . C7 . 1.409(8) yes C4 . C9 . 1.538(8) yes C4 . C14 . 1.409(8) yes C5 . C9 . 1.580(8) yes C5 . C10 . 1.572(8) yes C5 . C12 . 1.582(8) yes C5 . H6 . 1.03(6) no C6 . C10 . 1.594(8) yes C6 . C14 . 1.511(8) yes C6 . C16 . 1.600(8) yes C6 . H7 . 1.04(6) no C7 . C15 . 1.423(9) yes C7 . H4 . 1.08(6) no C8 . C10 . 1.586(8) yes C8 . C12 . 1.558(8) yes C8 . C16 . 1.597(8) yes C8 . C17 . 1.516(9) yes C9 . C11 . 1.579(9) yes C9 . H5 . 1.09(6) no C10 . C13 . 1.475(7) yes C11 . C12 . 1.593(9) yes C11 . H8 . 1.10(5) no C12 . H9 . 1.08(6) no C14 . C18 . 1.421(8) yes C15 . C19 . 1.393(9) yes C15 . H3 . 1.12(8) no C16 . H10 . 1.17(9) no C17 . H11 . 1.08(5) no C17 . H12 . 1.13(7) no C18 . C19 . 1.413(9) yes C18 . H1 . 1.07(6) no C19 . H2 . 0.98(7) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C11 . O1 . C16 . 107.4(4) yes C17 . O2 . H13 . 98.6(71) no C7 . C4 . C9 . 122.9(5) yes C7 . C4 . C14 . 119.5(5) yes C9 . C4 . C14 . 117.5(5) yes C9 . C5 . C10 . 112.5(5) yes C9 . C5 . C12 . 90.5(4) yes C10 . C5 . C12 . 91.2(5) yes C9 . C5 . H6 . 118.3(32) no C10 . C5 . H6 . 116.7(31) no C12 . C5 . H6 . 122.3(31) no C10 . C6 . C14 . 115.4(5) yes C10 . C6 . C16 . 88.2(4) yes C14 . C6 . C16 . 118.5(5) yes C10 . C6 . H7 . 106.9(28) no C14 . C6 . H7 . 112.3(30) no C16 . C6 . H7 . 112.9(33) no C4 . C7 . C15 . 120.0(6) yes C4 . C7 . H4 . 119.3(28) no C15 . C7 . H4 . 120.4(29) no C10 . C8 . C12 . 91.6(5) yes C10 . C8 . C16 . 88.6(4) yes C12 . C8 . C16 . 104.3(4) yes C10 . C8 . C17 . 122.3(5) yes C12 . C8 . C17 . 121.6(5) yes C16 . C8 . C17 . 120.8(6) yes C4 . C9 . C5 . 115.7(5) yes C4 . C9 . C11 . 118.8(5) yes C5 . C9 . C11 . 89.2(5) yes C4 . C9 . H5 . 110.6(27) no C5 . C9 . H5 . 110.2(25) no C11 . C9 . H5 . 110.7(29) no C5 . C10 . C6 . 113.8(4) yes C5 . C10 . C8 . 88.3(4) yes C6 . C10 . C8 . 91.2(4) yes C5 . C10 . C13 . 117.5(5) yes C6 . C10 . C13 . 117.7(5) yes C8 . C10 . C13 . 122.6(4) yes O1 . C11 . C9 . 115.1(5) yes O1 . C11 . C12 . 108.2(5) yes C9 . C11 . C12 . 90.1(5) yes O1 . C11 . H8 . 108.1(33) no C9 . C11 . H8 . 119.5(35) no C12 . C11 . H8 . 114.5(26) no C5 . C12 . C8 . 88.9(5) yes C5 . C12 . C11 . 88.6(5) yes C8 . C12 . C11 . 103.9(5) yes C5 . C12 . H9 . 121.1(41) no C8 . C12 . H9 . 122.8(39) no C11 . C12 . H9 . 122.4(34) no N3 . C13 . C10 . 178.6(6) yes C4 . C14 . C6 . 117.6(5) yes C4 . C14 . C18 . 120.2(5) yes C6 . C14 . C18 . 122.2(5) yes C7 . C15 . C19 . 120.5(7) yes C7 . C15 . H3 . 120.7(39) no C19 . C15 . H3 . 118.6(38) no O1 . C16 . C6 . 115.1(5) yes O1 . C16 . C8 . 107.5(5) yes C6 . C16 . C8 . 90.6(5) yes O1 . C16 . H10 . 116.8(36) no C6 . C16 . H10 . 101.3(39) no C8 . C16 . H10 . 122.6(35) no O2 . C17 . C8 . 108.4(5) yes O2 . C17 . H11 . 115.2(30) no C8 . C17 . H11 . 107.3(31) no O2 . C17 . H12 . 111.3(35) no C8 . C17 . H12 . 108.9(31) no H11 . C17 . H12 . 105.6(40) no C14 . C18 . C19 . 120.0(6) yes C14 . C18 . H1 . 119.1(31) no C19 . C18 . H1 . 120.9(31) no C15 . C19 . C18 . 119.8(6) yes C15 . C19 . H2 . 121.9(44) no C18 . C19 . H2 . 118.1(44) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C16 . O1 . C11 . C9 . -68.9(1) yes C16 . O1 . C11 . C12 . 30.2(1) yes C11 . O1 . C16 . C6 . 70.0(1) yes C11 . O1 . C16 . C8 . -29.2(1) yes C9 . C4 . C7 . C15 . -178.1(8) yes C14 . C4 . C7 . C15 . -0.7(1) yes C7 . C4 . C9 . C5 . 134.4(9) yes C7 . C4 . C9 . C11 . -121.3(9) yes C14 . C4 . C9 . C5 . -43.0(1) yes C14 . C4 . C9 . C11 . 61.3(1) yes C7 . C4 . C14 . C6 . -176.5(7) yes C7 . C4 . C14 . C18 . 1.6(1) yes C9 . C4 . C14 . C6 . 1.0(1) yes C9 . C4 . C14 . C18 . 179.1(7) yes C10 . C5 . C9 . C4 . 39.6(1) yes C10 . C5 . C9 . C11 . -82.3(8) yes C12 . C5 . C9 . C4 . 131.1(8) yes C12 . C5 . C9 . C11 . 9.3(7) yes C9 . C5 . C10 . C6 . 1.1(1) yes C9 . C5 . C10 . C8 . 91.6(8) yes C9 . C5 . C10 . C13 . -142.1(7) yes C12 . C5 . C10 . C6 . -90.0(8) yes C12 . C5 . C10 . C8 . 0.5(7) yes C12 . C5 . C10 . C13 . 126.8(7) yes C9 . C5 . C12 . C8 . -113.1(7) yes C9 . C5 . C12 . C11 . -9.2(7) yes C10 . C5 . C12 . C8 . -0.5(6) yes C10 . C5 . C12 . C11 . 103.4(7) yes C14 . C6 . C10 . C5 . -41.2(1) yes C14 . C6 . C10 . C8 . -129.8(7) yes C14 . C6 . C10 . C13 . 101.9(8) yes C16 . C6 . C10 . C5 . 79.7(8) yes C16 . C6 . C10 . C8 . -9.0(7) yes C16 . C6 . C10 . C13 . -137.2(8) yes C10 . C6 . C14 . C4 . 41.4(1) yes C10 . C6 . C14 . C18 . -136.6(8) yes C16 . C6 . C14 . C4 . -61.2(1) yes C16 . C6 . C14 . C18 . 120.8(9) yes C10 . C6 . C16 . O1 . -100.7(8) yes C10 . C6 . C16 . C8 . 8.9(6) yes C14 . C6 . C16 . O1 . 17.4(1) yes C14 . C6 . C16 . C8 . 127.0(8) yes C4 . C7 . C15 . C19 . 0.1(1) yes C12 . C8 . C10 . C5 . -0.5(7) yes C12 . C8 . C10 . C6 . 113.2(7) yes C12 . C8 . C10 . C13 . -122.5(8) yes C16 . C8 . C10 . C5 . -104.8(7) yes C16 . C8 . C10 . C6 . 9.0(7) yes C16 . C8 . C10 . C13 . 133.3(8) yes C17 . C8 . C10 . C5 . 129.0(9) yes C17 . C8 . C10 . C6 . -117.2(9) yes C17 . C8 . C10 . C13 . 7.1(1) yes C10 . C8 . C12 . C5 . 0.5(6) yes C10 . C8 . C12 . C11 . -87.8(7) yes C16 . C8 . C12 . C5 . 89.5(8) yes C16 . C8 . C12 . C11 . 1.2(9) yes C17 . C8 . C12 . C5 . -129.6(9) yes C17 . C8 . C12 . C11 . 142.1(9) yes C10 . C8 . C16 . O1 . 107.6(7) yes C10 . C8 . C16 . C6 . -8.9(6) yes C12 . C8 . C16 . O1 . 16.4(9) yes C12 . C8 . C16 . C6 . -100.2(7) yes C17 . C8 . C16 . O1 . -124.9(9) yes C17 . C8 . C16 . C6 . 118.5(9) yes C10 . C8 . C17 . O2 . 63.8(1) yes C12 . C8 . C17 . O2 . 179.1(7) yes C16 . C8 . C17 . O2 . -46.3(1) yes C4 . C9 . C11 . O1 . -18.1(1) yes C4 . C9 . C11 . C12 . -128.3(8) yes C5 . C9 . C11 . O1 . 101.0(8) yes C5 . C9 . C11 . C12 . -9.2(7) yes C5 . C10 . C13 . N3 . -72.8(3) yes C6 . C10 . C13 . N3 . 145.4(3) yes C8 . C10 . C13 . N3 . 34.1(3) yes O1 . C11 . C12 . C5 . -107.3(6) yes O1 . C11 . C12 . C8 . -18.8(8) yes C9 . C11 . C12 . C5 . 9.2(7) yes C9 . C11 . C12 . C8 . 97.7(7) yes C4 . C14 . C18 . C19 . -1.9(1) yes C6 . C14 . C18 . C19 . 176.1(7) yes C7 . C15 . C19 . C18 . -0.4(1) yes C14 . C18 . C19 . C15 . 1.2(1) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag O1 . C4 . 2.958(8) yes O1 . C5 . 3.109(9) yes O1 . C6 . 2.582(8) yes O1 . C8 . 2.465(9) yes O1 . C9 . 2.545(9) yes O1 . C10 . 3.127(9) yes O1 . C11 . 1.437(8) yes O1 . C12 . 2.456(9) yes O1 . C14 . 2.965(9) yes O1 . C16 . 1.459(7) yes O1 . H1 4_545 2.97(6) no O1 . H3 3_646 3.31(7) no O1 . H4 1_545 3.04(6) no O1 . H5 1_545 3.40(6) no O1 . H5 . 3.41(6) no O1 . H7 . 3.43(5) no O1 . H7 4_545 3.02(6) no O1 . H8 . 2.07(6) no O1 . H9 . 3.32(7) no O1 . H10 . 2.24(8) no O2 . N3 3_647 2.94(1) yes O2 . C5 1_545 3.378(9) yes O2 . C6 . 3.48(1) yes O2 . C8 . 2.402(8) yes O2 . C10 . 3.163(9) yes O2 . C13 . 3.321(9) yes O2 . C16 . 2.99(1) yes O2 . C17 . 1.444(8) yes O2 . H6 1_545 2.47(6) no O2 . H7 . 3.26(5) no O2 . H9 4_445 2.82(7) no O2 . H10 . 2.81(7) no O2 . H11 . 2.14(6) no O2 . H11 2_747 3.52(6) no O2 . H12 . 2.14(6) no O2 . H12 2_747 3.19(6) no O2 . H13 . 0.9(1) no N3 . C10 . 2.640(9) yes N3 . C12 4_455 3.554(9) yes N3 . C13 . 1.165(7) yes N3 . H6 . 3.54(6) no N3 . H6 4_455 3.20(6) no N3 . H7 . 3.47(5) no N3 . H9 2_757 3.11(6) no N3 . H9 4_455 2.85(8) no N3 . H11 2_757 3.37(5) no N3 . H11 3_657 3.46(5) no N3 . H12 4_445 2.57(7) no N3 . H13 . 3.50(12) no N3 . H13 3_657 2.1(1) no C4 . C5 . 2.64(1) yes C4 . C6 . 2.498(9) yes C4 . C7 . 1.409(8) yes C4 . C9 . 1.538(8) yes C4 . C10 . 3.01(1) yes C4 . C11 . 2.682(9) yes C4 . C12 . 3.52(1) yes C4 . C14 . 1.409(8) yes C4 . C15 . 2.45(1) yes C4 . C16 . 3.23(1) yes C4 . C18 . 2.45(1) yes C4 . C19 . 2.84(1) yes C4 . H1 . 3.41(6) no C4 . H3 . 3.47(8) no C4 . H3 3_646 3.04(8) no C4 . H4 . 2.16(6) no C4 . H5 . 2.18(5) no C4 . H6 . 3.27(5) no C4 . H7 . 3.37(6) no C4 . H8 . 3.46(6) no C4 . H8 4_455 3.46(6) no C4 . H10 1_565 3.03(9) no C5 . C6 . 2.652(9) yes C5 . C8 . 2.199(9) yes C5 . C9 . 1.580(8) yes C5 . C10 . 1.572(8) yes C5 . C11 . 2.218(9) yes C5 . C12 . 1.582(8) yes C5 . C13 . 2.605(9) yes C5 . C14 . 3.04(1) yes C5 . C16 . 2.92(1) yes C5 . C17 . 3.487(11) yes C5 . H5 . 2.21(5) no C5 . H6 . 1.03(6) no C5 . H7 . 3.50(6) no C5 . H8 . 3.11(6) no C5 . H9 . 2.33(7) no C5 . H10 1_565 3.47(9) no C5 . H11 . 3.52(5) no C5 . H11 2_757 3.24(5) no C5 . H12 1_565 3.38(7) no C6 . C8 . 2.271(9) yes C6 . C9 . 2.820(9) yes C6 . C10 . 1.594(8) yes C6 . C11 . 3.034(11) yes C6 . C12 . 3.11(1) yes C6 . C13 . 2.63(1) yes C6 . C14 . 1.511(8) yes C6 . C16 . 1.600(8) yes C6 . C17 . 3.457(11) yes C6 . C18 . 2.567(9) yes C6 . H1 . 2.77(5) no C6 . H5 4_455 3.52(5) no C6 . H6 . 3.51(6) no C6 . H7 . 1.04(6) no C6 . H10 . 2.16(9) no C7 . C9 . 2.59(1) yes C7 . C14 . 2.435(9) yes C7 . C15 . 1.423(9) yes C7 . C18 . 2.82(1) yes C7 . C19 . 2.446(11) yes C7 . H1 4_555 3.32(6) no C7 . H2 . 3.34(7) no C7 . H2 4_555 3.39(7) no C7 . H3 . 2.22(7) no C7 . H3 3_646 3.05(9) no C7 . H4 . 1.08(6) no C7 . H5 . 2.70(5) no C7 . H8 4_455 3.51(5) no C7 . H10 1_565 2.84(8) no C8 . C9 . 3.05(1) yes C8 . C10 . 1.586(8) yes C8 . C11 . 2.481(9) yes C8 . C12 . 1.558(8) yes C8 . C13 . 2.685(9) yes C8 . C14 . 3.51(1) yes C8 . C16 . 1.597(8) yes C8 . C17 . 1.516(9) yes C8 . H6 . 3.01(7) no C8 . H7 . 2.83(5) no C8 . H8 . 3.39(6) no C8 . H9 . 2.33(7) no C8 . H10 . 2.43(8) no C8 . H11 . 2.11(5) no C8 . H12 . 2.17(7) no C8 . H13 . 2.91(11) no C9 . C10 . 2.621(9) yes C9 . C11 . 1.579(9) yes C9 . C12 . 2.246(9) yes C9 . C14 . 2.521(9) yes C9 . C16 . 3.00(1) yes C9 . H1 4_555 3.46(6) no C9 . H4 . 2.80(5) no C9 . H5 . 1.09(6) no C9 . H6 . 2.26(5) no C9 . H8 . 2.33(6) no C9 . H9 . 3.06(7) no C9 . H10 1_565 3.14(9) no C10 . C11 . 2.941(9) yes C10 . C12 . 2.254(9) yes C10 . C13 . 1.475(7) yes C10 . C14 . 2.62(1) yes C10 . C16 . 2.224(9) yes C10 . C17 . 2.717(9) yes C10 . H5 . 3.55(6) no C10 . H6 . 2.23(6) no C10 . H7 . 2.14(6) no C10 . H9 . 3.14(7) no C10 . H10 . 3.08(9) no C10 . H11 . 2.96(5) no C10 . H11 2_757 3.52(5) no C10 . H13 . 3.43(11) no C11 . C12 . 1.593(9) yes C11 . C14 . 3.242(11) yes C11 . C16 . 2.33(1) yes C11 . H5 . 2.22(6) no C11 . H6 . 3.10(6) no C11 . H7 4_545 3.26(6) no C11 . H8 . 1.10(5) no C11 . H9 . 2.36(6) no C11 . H10 . 3.41(9) no C12 . C13 . 3.45(1) yes C12 . C16 . 2.491(9) yes C12 . C17 . 2.68(1) yes C12 . H5 . 2.85(6) no C12 . H6 . 2.30(6) no C12 . H8 . 2.28(5) no C12 . H9 . 1.08(6) no C12 . H10 . 3.58(9) no C12 . H11 . 2.88(5) no C12 . H11 2_757 3.47(5) no C12 . H12 . 2.96(7) no C13 . C14 . 3.588(13) yes C13 . C16 . 3.51(1) yes C13 . C17 . 3.19(1) yes C13 . H6 . 2.74(6) no C13 . H7 . 2.64(5) no C13 . H9 4_455 3.27(8) no C13 . H11 . 3.09(5) no C13 . H11 2_757 3.19(5) no C13 . H12 4_445 3.19(7) no C13 . H13 . 3.22(12) no C13 . H13 3_657 3.2(1) no C14 . C15 . 2.81(1) yes C14 . C16 . 2.673(9) yes C14 . C18 . 1.421(8) yes C14 . C19 . 2.45(1) yes C14 . H1 . 2.15(6) no C14 . H2 . 3.32(7) no C14 . H3 3_646 3.19(7) no C14 . H4 . 3.41(6) no C14 . H5 . 3.43(6) no C14 . H5 4_455 3.30(5) no C14 . H7 . 2.14(6) no C14 . H8 4_455 3.34(6) no C14 . H10 . 3.25(9) no C15 . C18 . 2.43(1) yes C15 . C19 . 1.393(9) yes C15 . H1 . 3.40(7) no C15 . H2 . 2.08(7) no C15 . H3 . 1.12(8) no C15 . H3 3_646 3.19(8) no C15 . H4 . 2.18(5) no C15 . H4 3_646 3.42(6) no C15 . H8 4_455 3.47(5) no C16 . C17 . 2.707(11) yes C16 . H4 1_545 3.22(5) no C16 . H5 1_545 3.35(6) no C16 . H7 . 2.22(5) no C16 . H8 . 3.25(6) no C16 . H9 . 3.45(7) no C16 . H10 . 1.17(9) no C16 . H11 . 3.58(5) no C16 . H12 . 3.09(6) no C17 . H6 1_545 2.89(7) no C17 . H6 2_757 3.54(5) no C17 . H9 . 2.96(7) no C17 . H10 . 3.03(7) no C17 . H11 . 1.08(5) no C17 . H12 . 1.13(7) no C17 . H12 2_747 3.56(6) no C17 . H13 . 1.8(1) no C17 . H13 2_747 3.50(11) no C18 . C19 . 1.413(9) yes C18 . H1 . 1.07(6) no C18 . H2 . 2.06(7) no C18 . H2 2_656 3.13(7) no C18 . H3 . 3.44(8) no C18 . H3 3_646 3.31(7) no C18 . H4 3_646 3.53(5) no C18 . H4 4_455 3.14(5) no C18 . H5 4_455 2.82(5) no C18 . H7 . 2.69(5) no C18 . H8 4_455 3.32(6) no C19 . H1 . 2.16(6) no C19 . H1 2_656 3.20(6) no C19 . H2 . 0.98(7) no C19 . H2 2_656 3.41(7) no C19 . H3 . 2.17(8) no C19 . H3 3_646 3.32(8) no C19 . H4 . 3.42(6) no C19 . H4 3_646 3.00(5) no C19 . H4 4_455 3.45(5) no C19 . H5 4_455 3.54(5) no C19 . H8 4_455 3.37(6) no H1 . H2 . 2.42(9) no H1 . H2 2_656 2.46(9) no H1 . H4 4_455 2.40(8) no H1 . H5 4_455 2.56(8) no H1 . H7 . 2.49(7) no H2 . H2 2_656 3.10(15) no H2 . H3 . 2.5(1) no H2 . H3 2_666 3.02(11) no H2 . H4 3_646 2.97(9) no H2 . H4 4_455 3.01(9) no H3 . H4 . 2.55(8) no H4 . H5 . 2.46(7) no H4 . H10 1_565 2.58(9) no H5 . H6 . 2.49(7) no H5 . H7 4_555 3.03(8) no H5 . H8 . 2.52(9) no H5 . H9 . 3.38(9) no H5 . H10 1_565 2.8(1) no H5 . H12 1_565 3.57(8) no H6 . H9 . 2.69(9) no H6 . H10 1_565 3.1(1) no H6 . H11 2_757 2.71(7) no H6 . H12 1_565 2.42(9) no H6 . H13 1_565 3.11(12) no H6 . H13 2_757 3.37(11) no H7 . H8 4_445 2.80(9) no H7 . H10 . 2.3(1) no H8 . H9 . 2.63(8) no H8 . H10 4_545 2.8(1) no H9 . H11 . 2.88(9) no H9 . H11 2_757 3.20(8) no H9 . H12 . 3.0(1) no H9 . H13 2_757 3.52(13) no H9 . H13 4_545 2.75(12) no H10 . H12 . 3.32(9) no H11 . H11 2_757 2.82(12) no H11 . H12 . 1.77(8) no H11 . H12 2_747 3.41(9) no H11 . H13 . 2.04(12) no H11 . H13 2_747 3.49(12) no H12 . H12 2_747 3.53(12) no H12 . H13 . 2.58(12) no H12 . H13 2_747 2.72(12) no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================